#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:14:44 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179100 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/62/4306237.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4306237
loop_
_publ_author_name
'Victor I. Ovcharenko'
'Galina V. Romanenko'
'Ksenia Yu. Maryunina'
'Artem S. Bogomyakov'
'Elena V. Gorelik'
_publ_section_title
;
Thermally Induced Magnetic Anomalies in Solvates of the
Bis(hexafluoroacetylacetonate)copper(II) Complex with Pyrazolyl-Substituted
Nitronyl Nitroxide
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9537
_journal_page_last               9552
_journal_paper_doi               10.1021/ic8011074
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C28 H34 Cu F12 N4 O6'
_chemical_formula_weight         814.13
_chemical_name_systematic
; 
 catena-(bis(m2-4,4,5,5-Tetramethyl-2-
 (1-butylpyrazole-4-yl)-4,5-dihydro-1H-
 imidazol-3-oxide-1-oxyl)-tetrakis(1,
 1,1,5,5,5-hexafluoropentan-2,4-
 dionato)-di-copper(ii)) octane solvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.282(10)
_cell_angle_beta                 95.646(10)
_cell_angle_gamma                113.544(10)
_cell_formula_units_Z            2
_cell_length_a                   10.901(7)
_cell_length_b                   13.265(9)
_cell_length_c                   13.411(9)
_cell_measurement_reflns_used    3315
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      24.35
_cell_measurement_theta_min      2.36
_cell_volume                     1726(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      125(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0585
_diffrn_reflns_av_sigmaI/netI    0.0860
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16479
_diffrn_reflns_theta_full        26.51
_diffrn_reflns_theta_max         26.51
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    0.743
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             830
_refine_diff_density_max         0.554
_refine_diff_density_min         -0.587
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     614
_refine_ls_number_reflns         6993
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0817
_refine_ls_R_factor_gt           0.0545
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0640P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1260
_refine_ls_wR_factor_ref         0.1369
_reflns_number_gt                4944
_reflns_number_total             6992
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8011074_si_001_37.cif
_cod_data_source_block           oc125s
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1726.0(19)
_cod_database_code               4306237
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.5000 0.5000 0.5000 0.02151(16) Uani 1 2 d S . .
O1 O 0.3640(2) 0.47025(19) 0.37554(18) 0.0304(6) Uani 1 1 d . . .
C1 C 0.2026(4) 0.4856(3) 0.2586(3) 0.0353(9) Uani 1 1 d . . .
F1 F 0.2853(17) 0.5419(13) 0.2029(15) 0.069(5) Uani 0.50 1 d P . .
F2 F 0.115(3) 0.514(2) 0.2460(19) 0.066(4) Uani 0.50 1 d P . .
F3 F 0.158(2) 0.3825(15) 0.2096(15) 0.050(4) Uani 0.50 1 d P . .
F1A F 0.2977(19) 0.5324(16) 0.2015(14) 0.066(4) Uani 0.50 1 d P . .
F2A F 0.098(2) 0.528(2) 0.2546(19) 0.052(3) Uani 0.50 1 d P . .
F3A F 0.138(2) 0.3729(18) 0.2213(16) 0.072(5) Uani 0.50 1 d P . .
C2 C 0.2725(3) 0.5061(3) 0.3682(3) 0.0285(8) Uani 1 1 d . . .
C3 C 0.2333(4) 0.5620(3) 0.4463(3) 0.0339(9) Uani 1 1 d . . .
H3A H 0.1627 0.5844 0.4291 0.047(11) Uiso 1 1 calc R . .
C4 C 0.2930(4) 0.5866(3) 0.5485(3) 0.0311(8) Uani 1 1 d . . .
C5 C 0.2466(5) 0.6553(4) 0.6270(3) 0.0503(11) Uani 1 1 d . . .
F4 F 0.154(2) 0.6854(15) 0.5960(13) 0.100(7) Uani 0.50 1 d P . .
F5 F 0.3628(12) 0.7532(12) 0.6709(11) 0.069(3) Uani 0.50 1 d P . .
F6 F 0.2174(19) 0.605(2) 0.7011(13) 0.067(5) Uani 0.50 1 d P . .
F4A F 0.243(2) 0.628(2) 0.7193(14) 0.075(6) Uani 0.50 1 d P . .
F5A F 0.3075(17) 0.7598(11) 0.6388(12) 0.127(7) Uani 0.50 1 d P . .
F6A F 0.114(2) 0.6304(14) 0.5924(14) 0.100(6) Uani 0.50 1 d P . .
O2 O 0.3828(3) 0.5609(2) 0.58646(19) 0.0346(6) Uani 1 1 d . . .
Cu2 Cu 1.0000 1.0000 1.0000 0.02560(17) Uani 1 2 d S . .
O3 O 0.9689(2) 0.85823(19) 1.04370(17) 0.0278(5) Uani 1 1 d . . .
C6 C 0.9694(5) 0.6822(3) 1.0447(3) 0.0404(10) Uani 1 1 d . . .
F7 F 0.841(2) 0.6442(16) 1.0578(12) 0.080(6) Uani 0.50 1 d P . .
F8 F 0.9877(17) 0.6049(11) 0.9835(12) 0.048(3) Uani 0.50 1 d P . .
F9 F 1.035(5) 0.696(3) 1.139(2) 0.082(8) Uani 0.50 1 d P . .
F7A F 1.005(5) 0.695(3) 1.1420(18) 0.068(7) Uani 0.50 1 d P . .
F8A F 0.832(2) 0.6350(15) 1.0194(11) 0.061(3) Uani 0.50 1 d P . .
F9A F 1.009(2) 0.6064(14) 1.0004(13) 0.085(6) Uani 0.50 1 d P . .
C7 C 1.0232(4) 0.7949(3) 1.0112(3) 0.0290(8) Uani 1 1 d . . .
C8 C 1.1285(4) 0.8174(3) 0.9537(3) 0.0315(8) Uani 1 1 d . . .
H8A H 1.1602 0.7613 0.9341 0.043(11) Uiso 1 1 calc R . .
C9 C 1.1862(3) 0.9179(3) 0.9255(2) 0.0258(8) Uani 1 1 d . . .
C10 C 1.3095(4) 0.9424(3) 0.8699(3) 0.0363(9) Uani 1 1 d . . .
F10 F 1.270(3) 0.947(2) 0.781(2) 0.071(7) Uani 0.50 1 d P . .
F11 F 1.405(2) 1.0412(14) 0.909(2) 0.053(5) Uani 0.50 1 d P . .
F12 F 1.361(2) 0.867(2) 0.876(2) 0.049(5) Uani 0.50 1 d P . .
F10A F 1.348(3) 0.859(2) 0.853(2) 0.048(5) Uani 0.50 1 d P . .
F11A F 1.284(2) 0.9550(16) 0.7702(18) 0.040(3) Uani 0.50 1 d P . .
F12A F 1.419(3) 1.035(2) 0.927(2) 0.064(6) Uani 0.50 1 d P . .
O4 O 1.1544(2) 1.00033(19) 0.93927(17) 0.0260(5) Uani 1 1 d . . .
O01 O 0.5872(2) 0.6697(2) 0.48406(18) 0.0340(6) Uani 1 1 d . . .
N1 N 0.7146(3) 0.7236(3) 0.4755(2) 0.0298(7) Uani 1 1 d . . .
C01 C 0.7542(4) 0.7424(3) 0.3731(3) 0.0316(8) Uani 1 1 d . . .
C02 C 0.6811(4) 0.6352(3) 0.2896(3) 0.0349(9) Uani 1 1 d . . .
H02A H 0.5844 0.6188 0.2740 0.068(14) Uiso 1 1 calc R . .
H02B H 0.6908 0.5723 0.3135 0.080(16) Uiso 1 1 calc R . .
H02C H 0.7209 0.6455 0.2276 0.047(11) Uiso 1 1 calc R . .
C03 C 0.7121(4) 0.8339(3) 0.3488(3) 0.0416(10) Uani 1 1 d . . .
H03A H 0.6129 0.8022 0.3297 0.058(13) Uiso 1 1 calc R . .
H03B H 0.7537 0.8624 0.2917 0.070(15) Uiso 1 1 calc R . .
H03C H 0.7428 0.8959 0.4095 0.050(12) Uiso 1 1 calc R . .
C04 C 0.9109(4) 0.7828(3) 0.4008(3) 0.0298(8) Uani 1 1 d . . .
C05 C 0.9577(4) 0.6882(3) 0.3913(3) 0.0337(9) Uani 1 1 d . . .
H05A H 1.0566 0.7203 0.4133 0.025(9) Uiso 1 1 calc R . .
H05B H 0.9333 0.6466 0.3196 0.030(9) Uiso 1 1 calc R . .
H05C H 0.9133 0.6368 0.4348 0.027(9) Uiso 1 1 calc R . .
C06 C 0.9948(4) 0.8744(3) 0.3500(3) 0.0387(10) Uani 1 1 d . . .
H06A H 1.0916 0.8951 0.3725 0.037(11) Uiso 1 1 calc R . .
H06B H 0.9761 0.9407 0.3691 0.037(10) Uiso 1 1 calc R . .
H06C H 0.9711 0.8470 0.2752 0.027(9) Uiso 1 1 calc R . .
N2 N 0.9332(3) 0.8296(2) 0.5149(2) 0.0290(7) Uani 1 1 d . . .
O02 O 1.0512(2) 0.8915(2) 0.56752(19) 0.0346(6) Uani 1 1 d . . .
C07 C 0.8169(4) 0.7869(3) 0.5530(3) 0.0279(8) Uani 1 1 d . . .
C08 C 0.8073(3) 0.8101(3) 0.6594(2) 0.0255(7) Uani 1 1 d . B .
C09 C 0.9096(3) 0.8768(3) 0.7445(2) 0.0254(7) Uani 1 1 d . . .
H09A H 1.0028 0.9158 0.7405 0.044(11) Uiso 1 1 calc R . .
N4 N 0.7242(3) 0.8109(2) 0.8022(2) 0.0261(6) Uani 1 1 d . B .
N3 N 0.8607(3) 0.8789(2) 0.8310(2) 0.0274(6) Uani 1 1 d . . .
C041 C 0.6360(4) 0.7892(3) 0.8797(3) 0.0341(9) Uani 1 1 d D . .
H04A H 0.5556 0.8024 0.8569 0.041 Uiso 1 1 calc R A 1
H04B H 0.6861 0.8448 0.9448 0.041 Uiso 1 1 calc R A 1
C042 C 0.5861(13) 0.6707(9) 0.9016(10) 0.095(6) Uani 0.50 1 d PD B 1
H04C H 0.6636 0.6497 0.9081 0.114 Uiso 0.50 1 calc PR B 1
H04D H 0.5171 0.6165 0.8424 0.114 Uiso 0.50 1 calc PR B 1
C043 C 0.5239(13) 0.6606(12) 0.9998(10) 0.079(5) Uani 0.50 1 d PD B 1
H04E H 0.5216 0.5930 1.0236 0.095 Uiso 0.50 1 calc PR B 1
H04F H 0.5780 0.7280 1.0554 0.095 Uiso 0.50 1 calc PR B 1
C044 C 0.3829(12) 0.6509(12) 0.9716(9) 0.091(4) Uani 0.50 1 d PD B 1
H04G H 0.3396 0.6471 1.0325 0.136 Uiso 0.50 1 calc PR B 1
H04H H 0.3299 0.5824 0.9184 0.136 Uiso 0.50 1 calc PR B 1
H04I H 0.3868 0.7168 0.9456 0.136 Uiso 0.50 1 calc PR B 1
C04C C 0.5456(9) 0.6701(7) 0.8632(6) 0.027(2) Uani 0.50 1 d P B 2
H04C H 0.6006 0.6267 0.8698 0.033 Uiso 0.50 1 calc PR B 2
H04D H 0.4922 0.6435 0.7926 0.033 Uiso 0.50 1 calc PR B 2
C04B C 0.4484(8) 0.6476(8) 0.9399(6) 0.034(2) Uani 0.50 1 d PD B 2
H04P H 0.3989 0.6957 0.9358 0.041 Uiso 0.50 1 calc PR B 2
H04O H 0.3803 0.5682 0.9182 0.041 Uiso 0.50 1 calc PR B 2
C04A C 0.5125(11) 0.6684(11) 1.0510(6) 0.054(3) Uani 0.50 1 d PD B 2
H04U H 0.4461 0.6686 1.0952 0.081 Uiso 0.50 1 calc PR B 2
H04I H 0.5920 0.7414 1.0699 0.081 Uiso 0.50 1 calc PR B 2
H04V H 0.5409 0.6085 1.0598 0.081 Uiso 0.50 1 calc PR B 2
C010 C 0.6890(4) 0.7696(3) 0.7016(3) 0.0278(8) Uani 1 1 d . . .
H01A H 0.5999 0.7215 0.6649 0.039(11) Uiso 1 1 calc R B .
C1S C 0.6644(5) 1.0467(4) 0.7764(4) 0.0645(14) Uani 1 1 d . . .
H1SA H 0.6748 1.0631 0.8515 0.097 Uiso 1 1 calc R . .
H1SB H 0.7496 1.0491 0.7568 0.097 Uiso 1 1 calc R . .
H1SC H 0.5909 0.9716 0.7478 0.097 Uiso 1 1 calc R . .
C2S C 0.6303(6) 1.1336(5) 0.7352(4) 0.0756(16) Uani 1 1 d . . .
H2SA H 0.7022 1.2095 0.7677 0.091 Uiso 1 1 calc R . .
H2SB H 0.5437 1.1300 0.7547 0.091 Uiso 1 1 calc R . .
C3S C 0.6169(5) 1.1176(5) 0.6181(5) 0.0739(16) Uani 1 1 d . . .
H3SA H 0.5953 1.1778 0.5974 0.089 Uiso 1 1 calc R . .
H3SB H 0.7061 1.1275 0.5997 0.089 Uiso 1 1 calc R . .
C4S C 0.5096(6) 1.0043(5) 0.5565(4) 0.0733(16) Uani 1 1 d . . .
H4SA H 0.5357 0.9442 0.5716 0.088 Uiso 1 1 calc R . .
H4SB H 0.4218 0.9908 0.5792 0.088 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 O1 179.999(1) . 2_666 ?
O1 Cu1 O2 92.29(10) . 2_666 ?
O1 Cu1 O2 87.71(10) 2_666 2_666 ?
O1 Cu1 O2 87.71(10) . . ?
O1 Cu1 O2 92.29(10) 2_666 . ?
O2 Cu1 O2 179.999(1) 2_666 . ?
O1 Cu1 O01 93.53(9) . 2_666 ?
O1 Cu1 O01 86.47(9) 2_666 2_666 ?
O2 Cu1 O01 81.38(9) 2_666 2_666 ?
O2 Cu1 O01 98.62(9) . 2_666 ?
O1 Cu1 O01 86.47(9) . . ?
O1 Cu1 O01 93.52(9) 2_666 . ?
O2 Cu1 O01 98.62(9) 2_666 . ?
O2 Cu1 O01 81.38(9) . . ?
O01 Cu1 O01 180.0 2_666 . ?
C2 O1 Cu1 127.1(2) . . ?
F2 C1 F3 107.8(16) . . ?
F2 C1 F1 101.0(17) . . ?
F3 C1 F1 103.5(13) . . ?
F2 C1 F3A 102.8(17) . . ?
F3 C1 F3A 11.8(19) . . ?
F1 C1 F3A 115.3(13) . . ?
F2 C1 F1A 109.7(17) . . ?
F3 C1 F1A 97.7(13) . . ?
F1 C1 F1A 9.2(17) . . ?
F3A C1 F1A 109.5(13) . . ?
F2 C1 F2A 6(2) . . ?
F3 C1 F2A 112.5(14) . . ?
F1 C1 F2A 103.3(14) . . ?
F3A C1 F2A 106.6(14) . . ?
F1A C1 F2A 112.3(13) . . ?
F2 C1 C2 117.5(12) . . ?
F3 C1 C2 113.1(10) . . ?
F1 C1 C2 112.3(9) . . ?
F3A C1 C2 107.9(10) . . ?
F1A C1 C2 109.1(9) . . ?
F2A C1 C2 111.4(11) . . ?
O1 C2 C3 128.1(3) . . ?
O1 C2 C1 113.6(3) . . ?
C3 C2 C1 118.3(3) . . ?
O1 C2 Cu1 32.78(16) . . ?
C3 C2 Cu1 95.6(2) . . ?
C1 C2 Cu1 145.5(2) . . ?
C4 C3 C2 122.6(3) . . ?
O2 C4 C3 128.2(3) . . ?
O2 C4 C5 114.3(3) . . ?
C3 C4 C5 117.5(3) . . ?
O2 C4 Cu1 35.68(17) . . ?
C3 C4 Cu1 93.2(2) . . ?
C5 C4 Cu1 148.1(3) . . ?
F5A C5 F4 75.6(11) . . ?
F5A C5 F6 123.8(13) . . ?
F4 C5 F6 111.4(14) . . ?
F5A C5 F4A 109.7(13) . . ?
F4 C5 F4A 115.6(13) . . ?
F6 C5 F4A 15(2) . . ?
F5A C5 F6A 104.9(10) . . ?
F4 C5 F6A 29.4(14) . . ?
F6 C5 F6A 92.6(14) . . ?
F4A C5 F6A 102.7(13) . . ?
F5A C5 F5 32.4(10) . . ?
F4 C5 F5 107.0(10) . . ?
F6 C5 F5 104.1(13) . . ?
F4A C5 F5 89.0(12) . . ?
F6A C5 F5 135.4(8) . . ?
F5A C5 C4 115.0(7) . . ?
F4 C5 C4 119.2(8) . . ?
F6 C5 C4 108.8(10) . . ?
F4A C5 C4 115.1(10) . . ?
F6A C5 C4 108.1(7) . . ?
F5 C5 C4 105.1(6) . . ?
F6A F4 C5 82(3) . . ?
F6A F4 F5A 133(4) . . ?
C5 F4 F5A 51.2(9) . . ?
F5A F5 C5 63.5(18) . . ?
F5 F5A C5 84(2) . . ?
F5 F5A F4 135(3) . . ?
C5 F5A F4 53.1(8) . . ?
F4 F6A C5 69(3) . . ?
C4 O2 Cu1 124.1(2) . . ?
O4 Cu2 O4 179.998(2) . 2_777 ?
O4 Cu2 O3 92.43(9) . . ?
O4 Cu2 O3 87.57(9) 2_777 . ?
O4 Cu2 O3 87.57(9) . 2_777 ?
O4 Cu2 O3 92.43(9) 2_777 2_777 ?
O3 Cu2 O3 179.999(2) . 2_777 ?
O4 Cu2 N3 85.13(10) . . ?
O4 Cu2 N3 94.87(10) 2_777 . ?
O3 Cu2 N3 86.20(10) . . ?
O3 Cu2 N3 93.80(10) 2_777 . ?
O4 Cu2 N3 94.86(10) . 2_777 ?
O4 Cu2 N3 85.13(10) 2_777 2_777 ?
O3 Cu2 N3 93.80(10) . 2_777 ?
O3 Cu2 N3 86.20(10) 2_777 2_777 ?
N3 Cu2 N3 179.999(2) . 2_777 ?
C7 O3 Cu2 123.2(2) . . ?
F7A C6 F8 117.5(16) . . ?
F7A C6 F9A 105.3(17) . . ?
F8 C6 F9A 13.1(16) . . ?
F7A C6 F9 14(4) . . ?
F8 C6 F9 108.0(16) . . ?
F9A C6 F9 95.1(17) . . ?
F7A C6 F7 88(2) . . ?
F8 C6 F7 110.1(11) . . ?
F9A C6 F7 116.5(12) . . ?
F9 C6 F7 102(2) . . ?
F7A C6 F8A 110(2) . . ?
F8 C6 F8A 96.3(11) . . ?
F9A C6 F8A 106.0(13) . . ?
F9 C6 F8A 123(2) . . ?
F7 C6 F8A 21.5(11) . . ?
F7A C6 C7 112.1(16) . . ?
F8 C6 C7 112.0(7) . . ?
F9A C6 C7 115.8(8) . . ?
F9 C6 C7 109.2(18) . . ?
F7 C6 C7 114.8(8) . . ?
F8A C6 C7 107.7(8) . . ?
O3 C7 C8 128.1(3) . . ?
O3 C7 C6 113.7(3) . . ?
C8 C7 C6 118.1(3) . . ?
O3 C7 Cu2 35.24(15) . . ?
C8 C7 Cu2 93.4(2) . . ?
C6 C7 Cu2 148.4(2) . . ?
C9 C8 C7 121.5(3) . . ?
C9 C8 Cu2 60.65(19) . . ?
C7 C8 Cu2 61.12(18) . . ?
O4 C9 C8 128.9(3) . . ?
O4 C9 C10 111.5(3) . . ?
C8 C9 C10 119.5(3) . . ?
O4 C9 Cu2 34.28(14) . . ?
C8 C9 Cu2 94.7(2) . . ?
C10 C9 Cu2 145.7(2) . . ?
F10 C10 F11 104.4(19) . . ?
F10 C10 F10A 102.0(17) . . ?
F11 C10 F10A 115.9(17) . . ?
F10 C10 F12 115.3(17) . . ?
F11 C10 F12 107.8(18) . . ?
F10A C10 F12 14(3) . . ?
F10 C10 F12A 116.8(18) . . ?
F11 C10 F12A 13(3) . . ?
F10A C10 F12A 106.9(18) . . ?
F12 C10 F12A 97.2(17) . . ?
F10 C10 F11A 8(2) . . ?
F11 C10 F11A 98.8(16) . . ?
F10A C10 F11A 100.2(15) . . ?
F12 C10 F11A 112.9(15) . . ?
F12A C10 F11A 110.7(17) . . ?
F10 C10 C9 106.7(13) . . ?
F11 C10 C9 111.8(10) . . ?
F10A C10 C9 114.5(11) . . ?
F12 C10 C9 110.8(10) . . ?
F12A C10 C9 109.9(11) . . ?
F11A C10 C9 114.1(10) . . ?
C9 O4 Cu2 124.2(2) . . ?
N1 O01 Cu1 123.56(19) . . ?
O01 N1 C07 125.4(3) . . ?
O01 N1 C01 121.4(3) . . ?
C07 N1 C01 111.7(3) . . ?
O01 N1 Cu1 35.44(14) . . ?
C07 N1 Cu1 119.5(2) . . ?
C01 N1 Cu1 122.3(2) . . ?
N1 C01 C02 111.3(3) . . ?
N1 C01 C03 105.7(3) . . ?
C02 C01 C03 110.2(3) . . ?
N1 C01 C04 100.2(3) . . ?
C02 C01 C04 115.0(3) . . ?
C03 C01 C04 113.8(3) . . ?
N2 C04 C06 109.6(3) . . ?
N2 C04 C05 105.3(3) . . ?
C06 C04 C05 111.1(3) . . ?
N2 C04 C01 99.9(2) . . ?
C06 C04 C01 115.2(3) . . ?
C05 C04 C01 114.6(3) . . ?
O02 N2 C07 125.8(3) . . ?
O02 N2 C04 122.0(3) . . ?
C07 N2 C04 111.7(3) . . ?
N1 C07 N2 108.8(3) . . ?
N1 C07 C08 126.4(3) . . ?
N2 C07 C08 124.7(3) . . ?
C010 C08 C09 103.9(3) . . ?
C010 C08 C07 126.5(3) . . ?
C09 C08 C07 129.5(3) . . ?
N3 C09 C08 111.9(3) . . ?
C010 N4 N3 111.9(3) . . ?
C010 N4 C041 127.6(3) . . ?
N3 N4 C041 120.5(3) . . ?
C09 N3 N4 104.8(3) . . ?
C09 N3 Cu2 123.5(2) . . ?
N4 N3 Cu2 131.39(19) . . ?
C04C C041 N4 111.6(4) . . ?
C04C C041 C042 24.6(6) . . ?
N4 C041 C042 115.6(4) . . ?
C041 C042 C043 113.5(9) . . ?
C044 C043 C042 106.1(10) . . ?
C041 C04C C04B 111.9(7) . . ?
C04A C04B C04C 116.2(7) . . ?
N4 C010 C08 107.4(3) . . ?
C1S C2S C3S 113.5(5) . . ?
C4S C3S C2S 115.4(4) . . ?
C4S C4S C3S 113.8(6) 2_676 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.993(3) . ?
Cu1 O1 1.993(3) 2_666 ?
Cu1 O2 2.108(3) 2_666 ?
Cu1 O2 2.108(3) . ?
Cu1 O01 2.122(3) 2_666 ?
Cu1 O01 2.122(3) . ?
O1 C2 1.267(4) . ?
C1 F2 1.163(19) . ?
C1 F3 1.286(16) . ?
C1 F1 1.306(15) . ?
C1 F3A 1.35(2) . ?
C1 F1A 1.358(17) . ?
C1 F2A 1.458(18) . ?
C1 C2 1.516(5) . ?
C2 C3 1.386(5) . ?
C3 C4 1.385(5) . ?
C4 O2 1.248(4) . ?
C4 C5 1.536(5) . ?
C5 F5A 1.250(14) . ?
C5 F4 1.282(18) . ?
C5 F6 1.279(15) . ?
C5 F4A 1.345(17) . ?
C5 F6A 1.36(2) . ?
C5 F5 1.389(15) . ?
F4 F6A 0.67(3) . ?
F4 F5A 1.55(3) . ?
F5 F5A 0.75(2) . ?
Cu2 O4 1.939(2) . ?
Cu2 O4 1.939(2) 2_777 ?
Cu2 O3 1.970(2) . ?
Cu2 O3 1.970(2) 2_777 ?
Cu2 N3 2.495(3) . ?
Cu2 N3 2.495(3) 2_777 ?
O3 C7 1.255(4) . ?
C6 F7A 1.29(3) . ?
C6 F8 1.300(15) . ?
C6 F9A 1.324(16) . ?
C6 F9 1.33(4) . ?
C6 F7 1.32(2) . ?
C6 F8A 1.35(2) . ?
C6 C7 1.532(5) . ?
C7 C8 1.406(5) . ?
C8 C9 1.362(5) . ?
C9 O4 1.265(4) . ?
C9 C10 1.547(5) . ?
C10 F10 1.25(3) . ?
C10 F11 1.289(19) . ?
C10 F10A 1.33(2) . ?
C10 F12 1.34(2) . ?
C10 F12A 1.37(2) . ?
C10 F11A 1.39(2) . ?
O01 N1 1.311(4) . ?
N1 C07 1.330(4) . ?
N1 C01 1.509(4) . ?
C01 C02 1.521(5) . ?
C01 C03 1.528(5) . ?
C01 C04 1.556(5) . ?
C04 N2 1.512(4) . ?
C04 C06 1.511(5) . ?
C04 C05 1.524(5) . ?
N2 O02 1.272(4) . ?
N2 C07 1.355(4) . ?
C07 C08 1.434(5) . ?
C08 C010 1.400(5) . ?
C08 C09 1.401(5) . ?
C09 N3 1.324(4) . ?
N4 C010 1.327(4) . ?
N4 N3 1.371(4) . ?
N4 C041 1.469(4) . ?
C041 C04C 1.455(9) . ?
C041 C042 1.533(8) . ?
C042 C043 1.540(9) . ?
C043 C044 1.495(9) . ?
C04C C04B 1.526(12) . ?
C04B C04A 1.515(8) . ?
C1S C2S 1.509(6) . ?
C2S C3S 1.534(7) . ?
C3S C4S 1.522(8) . ?
C4S C4S 1.488(10) 2_676 ?
